نتایج جستجو برای: electron affinity energy
تعداد نتایج: 1000161 فیلتر نتایج به سال:
the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...
nanotechnology is a general term which is related with field of all advanced science term that generally predicates with all modern technologies which consider nanoscales. improvement in the quality of products by adding some nanoparticles and study of their behavior in the presence of these nanoparticles have been obtained in many researches. on the other hand numerous demands for sowing ...
in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...
We found monochromatic electron photoemission from large-area self-assembled monolayers of a functionalized diamondoid, [121]tetramantane-6-thiol. Photoelectron spectra of the diamondoid monolayers exhibited a peak at the low-kinetic energy threshold; up to 68% of all emitted electrons were emitted within this single energy peak. The intensity of the emission peak is indicative of diamondoids b...
The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...
Models and methods to determine the absolute binding energy of 4f -shell electrons in lanthanide dopants will be combined with data on the energy of electron transfer from the valence band to a lanthanide dopant. This work will show that it provides a powerful tool to determine the absolute binding energy of valence band electrons throughout the entire family of insulator and semiconductor comp...
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were determined by aligning the electronic states with the vacuum level by calculating the electrostatic profile within a supercell slab model. The ionization ener...
The kinetic energy distribution of ions produced by a dissociative ionization process is derived, taking into account the effect of thermal uotion of the target molecule. In the case of dissociative attachment of monoenergetic electrons to a diatomic molecule the width at half maximum of the negative ion energy distribution is 1/2 given by (ll^kTE ) ' where ß is the ratio of the mass of the ion...
The structures, electron affinities and bond dissociation energies of BrO(4)F/BrO(4)F(-) species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br...O(2)...O(2) complexes possess (3)A' electronic state for neutral molecule and (4)A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabat...
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